(3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one

C25H24F6N2O3 — CID 44560809

IUPAC(3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)C[C@@H](N2CCCC2=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F6N2O3/c1-15(16-10-18(24(26,27)28)12-19(11-16)25(29,30)31)36-14-23(17-6-3-2-4-7-17)13-20(22(35)32-23)33-9-5-8-21(33)34/h2-4,6-7,10-12,15,20H,5,8-9,13-14H2,1H3,(H,32,35)/t15-,20-,23-/m1/s1
InChIKeyLSOARWGXYKVEEQ-ZFUCPZCZSA-N
MW514.47 g/mol
LogP5.21
Rot. Bonds6

About (3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one

(3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one (PubChem CID 44560809) has the molecular formula C25H24F6N2O3 and a molecular weight of 514.47 g/mol. Its IUPAC name is (3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one
PubChem CID44560809
Molecular FormulaC25H24F6N2O3
Molecular Weight514.47 g/mol
Exact Mass514.17
IUPAC Name(3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)C[C@@H](N2CCCC2=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F6N2O3/c1-15(16-10-18(24(26,27)28)12-19(11-16)25(29,30)31)36-14-23(17-6-3-2-4-7-17)13-20(22(35)32-23)33-9-5-8-21(33)34/h2-4,6-7,10-12,15,20H,5,8-9,13-14H2,1H3,(H,32,35)/t15-,20-,23-/m1/s1
InChIKeyLSOARWGXYKVEEQ-ZFUCPZCZSA-N
XLogP5.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one (CID 44560809) is (3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one is C[C@@H](OC[C@@]1(c2ccccc2)C[C@@H](N2CCCC2=O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one?
The InChIKey is LSOARWGXYKVEEQ-ZFUCPZCZSA-N. The full InChI is InChI=1S/C25H24F6N2O3/c1-15(16-10-18(24(26,27)28)12-19(11-16)25(29,30)31)36-14-23(17-6-3-2-4-7-17)13-20(22(35)32-23)33-9-5-8-21(33)34/h2-4,6-7,10-12,15,20H,5,8-9,13-14H2,1H3,(H,32,35)/t15-,20-,23-/m1/s1.
What are the key properties of (3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one?
(3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one has a molecular weight of 514.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopyrrolidin-1-yl)-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 44560809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).